N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide

C118H108ClF2N31O18 — CID 167542003

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide (PubChem CID 167542003) has the molecular formula C118H108ClF2N31O18 and a molecular weight of 2321.81 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide
• PubChem CID: 167542003
• Molecular Formula: C118H108ClF2N31O18
• Molecular Weight: 2321.81 g/mol
• Exact Mass: 2319.81
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide
• SMILES: Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C3CC3)n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccc2F)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1nc(-c2cccc(F)c2)c(C(=O)NC(C=O)Cc2ccccc2)o1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1
• InChI: InChI=1S/C22H22N6O3.C20H18FN5O3.C20H17FN2O3.2C19H18N6O3.C18H15ClN6O3/c1-13-11-17(28(27-13)18-9-10-24-21(26-18)15-7-8-15)22(31)25-16(19(29)20(23)30)12-14-5-3-2-4-6-14;1-12-10-16(26(25-12)19-14(21)8-5-9-23-19)20(29)24-15(17(27)18(22)28)11-13-6-3-2-4-7-13;1-13-22-18(15-8-5-9-16(21)11-15)19(26-13)20(25)23-17(12-24)10-14-6-3-2-4-7-14;2*1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11/h2-6,9-11,15-16H,7-8,12H2,1H3,(H2,23,30)(H,25,31);2-10,15H,11H2,1H3,(H2,22,28)(H,24,29);2-9,11-12,17H,10H2,1H3,(H,23,25);2*2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);1-8,10,12H,9H2,(H2,20,27)(H,23,28)
• InChIKey: BHVCUTXXXHZLIX-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 723.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2321.81
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide (CID 167542003) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C3CC3)n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccc2F)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1nc(-c2cccc(F)c2)c(C(=O)NC(C=O)Cc2ccccc2)o1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide?

The InChIKey is BHVCUTXXXHZLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3.C20H18FN5O3.C20H17FN2O3.2C19H18N6O3.C18H15ClN6O3/c1-13-11-17(28(27-13)18-9-10-24-21(26-18)15-7-8-15)22(31)25-16(19(29)20(23)30)12-14-5-3-2-4-6-14;1-12-10-16(26(25-12)19-14(21)8-5-9-23-19)20(29)24-15(17(27)18(22)28)11-13-6-3-2-4-7-13;1-13-22-18(15-8-5-9-16(21)11-15)19(26-13)20(25)23-17(12-24)10-14-6-3-2-4-7-14;2*1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11/h2-6,9-11,15-16H,7-8,12H2,1H3,(H2,23,30)(H,25,31);2-10,15H,11H2,1H3,(H2,22,28)(H,24,29);2-9,11-12,17H,10H2,1H3,(H,23,25);2*2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);1-8,10,12H,9H2,(H2,20,27)(H,23,28).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide has a molecular weight of 2321.81 g/mol, XLogP of 7.13, 42 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-cyclopropylpyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-fluoro-2-pyridinyl)-5-methylpyrazole-3-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide);4-(3-fluorophenyl)-2-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 167542003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).